1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea

C29H32N4O2S2 — CID 90767074

IUPAC1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea
SMILESO=C(N=S)Nc1ccccc1OCCCCCCCCNC(=S)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C29H32N4O2S2/c34-28(33-37)32-26-13-7-8-14-27(26)35-18-10-4-2-1-3-9-17-30-29(36)31-23-15-16-25-22(20-23)19-21-11-5-6-12-24(21)25/h5-8,11-16,20H,1-4,9-10,17-19H2,(H,32,34)(H2,30,31,36)
InChIKeyYXZPJTQVWVRTQZ-UHFFFAOYSA-N
MW532.74 g/mol
LogP7.23
Rot. Bonds12

About 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea

1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea (PubChem CID 90767074) has the molecular formula C29H32N4O2S2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea.

Molecular Properties

Compound Name1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea
PubChem CID90767074
Molecular FormulaC29H32N4O2S2
Molecular Weight532.74 g/mol
Exact Mass532.20
IUPAC Name1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea
SMILESO=C(N=S)Nc1ccccc1OCCCCCCCCNC(=S)Nc1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C29H32N4O2S2/c34-28(33-37)32-26-13-7-8-14-27(26)35-18-10-4-2-1-3-9-17-30-29(36)31-23-15-16-25-22(20-23)19-21-11-5-6-12-24(21)25/h5-8,11-16,20H,1-4,9-10,17-19H2,(H,32,34)(H2,30,31,36)
InChIKeyYXZPJTQVWVRTQZ-UHFFFAOYSA-N
XLogP7.23
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[5-[(4-bromophenyl)carbamothioylamino]pentoxy]phenyl]-3-sulfanylideneurea
CID 91033906
1-[2-[8-[(4-pyrazol-1-ylphenyl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 91238551
1-[2-[8-[(2-methoxydibenzofuran-3-yl)carbamothioylamino]octoxy]phenyl]-3-sulfanylideneurea
CID 90834146
N-(9H-fluoren-2-ylcarbamothioyl)acetamide
CID 17099951
ethyl 2-(9H-fluoren-2-ylamino)-2-oxoacetate
CID 3033193
N-(9H-fluoren-2-yl)-2-(phenylcarbamoylamino)acetamide
CID 24583638
2-(4-acetamidophenyl)-N-(9H-fluoren-2-yl)acetamide
CID 30755196
N-(9H-fluoren-3-yl)-2-(2-methoxyphenyl)acetamide
CID 8699315
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-(2-methoxyphenyl)thiourea
CID 19300121
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337

Frequently Asked Questions

What is the IUPAC name of 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea?
The IUPAC name of 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea (CID 90767074) is 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea.
What is the SMILES notation for 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea?
The canonical SMILES for 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea is O=C(N=S)Nc1ccccc1OCCCCCCCCNC(=S)Nc1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea?
The InChIKey is YXZPJTQVWVRTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S2/c34-28(33-37)32-26-13-7-8-14-27(26)35-18-10-4-2-1-3-9-17-30-29(36)31-23-15-16-25-22(20-23)19-21-11-5-6-12-24(21)25/h5-8,11-16,20H,1-4,9-10,17-19H2,(H,32,34)(H2,30,31,36).
What are the key properties of 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea?
1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea has a molecular weight of 532.74 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[8-(9H-fluoren-2-ylcarbamothioylamino)octoxy]phenyl]-3-sulfanylideneurea is sourced from PubChem (CID 90767074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).